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Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination ...
Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The triazol compound 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate (I) has been synthesized and characterized by H-1 NMR, C-13 NMR. IR, and X-ray single-crystal determination. The molecular geometry, ...
DFT QUANTUM CHEMICAL STUDIES ON 1-[N-(2-PYRIDYL)AMINOMETHYLIDENE]-2(1H)-NAPHTALENONE
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2012)
Quantum chemical calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed using the density functional (DFT/B3LYP) method with the 6-311++G(d,p) basis set for the ...
Density functional computational studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-3,5-dimethoxyphenol
(WILEY-BLACKWELL, 2012)
Density functional calculations of the structure, molecular electrostatic potential, and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound of 2-[(2,4-dimethylphenyl)imin ...
